N-(3-carbamoyl-4-fluorophenyl)-3-(3-nitrophenyl)-1-phenylpyrazole-4-carboxamide

C23H16FN5O4 — CID 167974587

IUPACN-(3-carbamoyl-4-fluorophenyl)-3-(3-nitrophenyl)-1-phenylpyrazole-4-carboxamide
SMILESNC(=O)c1cc(NC(=O)c2cn(-c3ccccc3)nc2-c2cccc([N+](=O)[O-])c2)ccc1F
InChIInChI=1S/C23H16FN5O4/c24-20-10-9-15(12-18(20)22(25)30)26-23(31)19-13-28(16-6-2-1-3-7-16)27-21(19)14-5-4-8-17(11-14)29(32)33/h1-13H,(H2,25,30)(H,26,31)
InChIKeyNTEIOQFXFNWFGJ-UHFFFAOYSA-N
MW445.41 g/mol
LogP3.94
Rot. Bonds6

About N-(3-carbamoyl-4-fluorophenyl)-3-(3-nitrophenyl)-1-phenylpyrazole-4-carboxamide

N-(3-carbamoyl-4-fluorophenyl)-3-(3-nitrophenyl)-1-phenylpyrazole-4-carboxamide (PubChem CID 167974587) has the molecular formula C23H16FN5O4 and a molecular weight of 445.41 g/mol. Its IUPAC name is N-(3-carbamoyl-4-fluorophenyl)-3-(3-nitrophenyl)-1-phenylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(3-carbamoyl-4-fluorophenyl)-3-(3-nitrophenyl)-1-phenylpyrazole-4-carboxamide
PubChem CID167974587
Molecular FormulaC23H16FN5O4
Molecular Weight445.41 g/mol
Exact Mass445.12
IUPAC NameN-(3-carbamoyl-4-fluorophenyl)-3-(3-nitrophenyl)-1-phenylpyrazole-4-carboxamide
SMILESNC(=O)c1cc(NC(=O)c2cn(-c3ccccc3)nc2-c2cccc([N+](=O)[O-])c2)ccc1F
InChIInChI=1S/C23H16FN5O4/c24-20-10-9-15(12-18(20)22(25)30)26-23(31)19-13-28(16-6-2-1-3-7-16)27-21(19)14-5-4-8-17(11-14)29(32)33/h1-13H,(H2,25,30)(H,26,31)
InChIKeyNTEIOQFXFNWFGJ-UHFFFAOYSA-N
XLogP3.94
TPSA133.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.41
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(4-acetylphenyl)-3-(3-nitrophenyl)-1-phenylpyrazole-4-carboxamide
CID 1288195
N-(3-chlorophenyl)-3-(4-nitrophenyl)-1-phenylpyrazole-4-carboxamide
CID 151307520
N-(3-carbamoyl-4-fluorophenyl)-1-methyl-3-(4-nitrophenyl)pyrazole-4-carboxamide
CID 94491182
N-(3-methylphenyl)-3-(4-nitrophenyl)-1-phenylpyrazole-4-carboxamide
CID 150668584
N-(4-methylphenyl)-3-(4-nitrophenyl)-1-phenylpyrazole-4-carboxamide
CID 150426452
N-(2,3-difluorophenyl)-3-(4-nitrophenyl)-1-phenylpyrazole-4-carboxamide
CID 150344989
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-nitrophenyl)-1-phenylpyrazole-4-carboxamide
CID 166792153
N-(4-acetylphenyl)-3-(4-nitrophenyl)-1-phenylpyrazole-4-carboxamide
CID 1287887
N-(4-methoxyphenyl)-3-(4-nitrophenyl)-1-phenylpyrazole-4-carboxamide
CID 70694214
N-(3,4-difluorophenyl)-1-phenyl-3-thiophen-2-ylpyrazole-4-carboxamide
CID 2336041
(Z)-3-[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]-N-phenylprop-2-enamide
CID 2423683
1-(4-cyanophenyl)-N-(3-fluorophenyl)-3-(4-nitrophenyl)pyrazole-4-carboxamide
CID 166792000

Frequently Asked Questions

What is the IUPAC name of N-(3-carbamoyl-4-fluorophenyl)-3-(3-nitrophenyl)-1-phenylpyrazole-4-carboxamide?
The IUPAC name of N-(3-carbamoyl-4-fluorophenyl)-3-(3-nitrophenyl)-1-phenylpyrazole-4-carboxamide (CID 167974587) is N-(3-carbamoyl-4-fluorophenyl)-3-(3-nitrophenyl)-1-phenylpyrazole-4-carboxamide.
What is the SMILES notation for N-(3-carbamoyl-4-fluorophenyl)-3-(3-nitrophenyl)-1-phenylpyrazole-4-carboxamide?
The canonical SMILES for N-(3-carbamoyl-4-fluorophenyl)-3-(3-nitrophenyl)-1-phenylpyrazole-4-carboxamide is NC(=O)c1cc(NC(=O)c2cn(-c3ccccc3)nc2-c2cccc([N+](=O)[O-])c2)ccc1F.
What is the InChIKey of N-(3-carbamoyl-4-fluorophenyl)-3-(3-nitrophenyl)-1-phenylpyrazole-4-carboxamide?
The InChIKey is NTEIOQFXFNWFGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16FN5O4/c24-20-10-9-15(12-18(20)22(25)30)26-23(31)19-13-28(16-6-2-1-3-7-16)27-21(19)14-5-4-8-17(11-14)29(32)33/h1-13H,(H2,25,30)(H,26,31).
What are the key properties of N-(3-carbamoyl-4-fluorophenyl)-3-(3-nitrophenyl)-1-phenylpyrazole-4-carboxamide?
N-(3-carbamoyl-4-fluorophenyl)-3-(3-nitrophenyl)-1-phenylpyrazole-4-carboxamide has a molecular weight of 445.41 g/mol, XLogP of 3.94, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-carbamoyl-4-fluorophenyl)-3-(3-nitrophenyl)-1-phenylpyrazole-4-carboxamide is sourced from PubChem (CID 167974587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).